NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
591953 |
2msk   |
25124 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2msk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 1.566
_Stereo_assign_list.Total_e_high_states 60.413
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 6 VAL QG 17 no 20.0 88.4 0.006 0.007 0.001 17 0 no 0.049 0 0
1 8 VAL QG 18 no 92.0 97.8 0.263 0.268 0.006 16 0 no 0.103 0 0
1 9 VAL QG 3 no 100.0 99.6 3.515 3.529 0.014 35 1 no 0.198 0 0
1 10 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 VAL QG 14 no 100.0 96.2 0.527 0.548 0.021 19 0 no 0.204 0 0
1 19 LEU QD 21 no 84.0 99.2 0.142 0.143 0.001 14 1 no 0.078 0 0
1 23 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QD 10 no 100.0 100.0 4.453 4.455 0.002 22 0 no 0.077 0 0
1 28 LEU QD 8 no 100.0 99.8 2.761 2.767 0.006 23 0 no 0.090 0 0
1 37 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 2 no 100.0 99.0 8.541 8.629 0.088 39 2 no 0.276 0 0
1 40 LEU QD 20 no 100.0 99.3 0.373 0.376 0.003 15 0 no 0.129 0 0
1 43 LEU QD 4 no 100.0 99.1 3.210 3.238 0.028 33 0 no 0.178 0 0
1 49 ASP QB 30 no 96.0 100.0 0.478 0.478 0.000 1 0 no 0.034 0 0
1 50 VAL QG 19 no 36.0 99.9 0.951 0.952 0.001 15 0 no 0.103 0 0
1 51 LEU QD 11 no 100.0 100.0 2.112 2.112 0.000 22 1 no 0.000 0 0
1 52 LEU QD 13 no 100.0 100.0 2.692 2.692 0.000 20 3 no 0.005 0 0
1 63 LEU QD 23 no 100.0 100.0 5.588 5.589 0.000 11 0 no 0.047 0 0
1 65 LEU QD 5 no 100.0 99.6 0.669 0.672 0.003 28 0 no 0.078 0 0
1 66 LEU QD 12 no 92.0 99.6 0.593 0.596 0.002 20 0 no 0.095 0 0
1 71 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 9 no 100.0 100.0 7.057 7.057 0.000 22 0 no 0.047 0 0
1 80 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 LEU QD 16 no 100.0 55.7 1.743 3.129 1.386 18 0 yes 1.478 21 25
1 91 VAL QG 7 no 100.0 100.0 4.901 4.901 0.001 25 0 no 0.049 0 0
1 95 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QD 1 no 100.0 100.0 0.302 0.302 0.000 40 6 no 0.027 0 0
1 103 PRO QD 34 no 88.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 112 VAL QG 15 no 100.0 100.0 7.090 7.091 0.000 19 1 no 0.048 0 0
1 114 LEU QD 6 no 100.0 99.7 0.880 0.883 0.003 28 2 no 0.079 0 0
1 115 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.025 0 0
1 117 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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